8P4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | doub | 1.71Å | 1.70Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C7 | N2 | 117.7° | 120.0° |
| S1 | C7 | N1 | 124.4° | 120.0° |
| N2 | C7 | N1 | 117.9° | 120.0° |
| C7 | N2 | H6 | 120.0° | 120.0° |
| C7 | N2 | H7 | 120.0° | 120.0° |
| C7 | N1 | C6 | 129.0° | 120.0° |
| C7 | N1 | H1 | 115.5° | 120.0° |
| N1 | C6 | C5 | 123.7° | 120.0° |
| N1 | C6 | C1 | 117.8° | 120.0° |
| C6 | N1 | H1 | 115.5° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C6 | C1 | C2 | 120.3° | 119.9° |
| C6 | C1 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C4 | C3 | F1 | 119.8° | 119.9° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | H4 | 119.8° | 120.0° |
| C1 | C2 | H5 | 119.9° | 120.0° |
| C2 | C3 | F1 | 120.0° | 120.0° |
| C3 | C2 | H5 | 119.8° | 120.0° |
| H6 | N2 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | N2 | N1 | 178.3° | 180.0° |
| S1 | C7 | N1 | C6 | 17.8° | 5.5° |
| S1 | C7 | N1 | H1 | 162.2° | 174.2° |
| S1 | C7 | N2 | H6 | 0.0° | 180.0° |
| S1 | C7 | N2 | H7 | 180.0° | 0.0° |
| N2 | C7 | N1 | C6 | 164.0° | 174.5° |
| N2 | C7 | N1 | H1 | 16.0° | 5.8° |
| C7 | N2 | H6 | H7 | 180.0° | 180.0° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C5 | 19.6° | 41.9° |
| C7 | N1 | C6 | C1 | 161.4° | 138.1° |
| N1 | C7 | N2 | H6 | 178.3° | 0.0° |
| N1 | C7 | N2 | H7 | 1.7° | 180.0° |
| N1 | C6 | C5 | C1 | 179.0° | 180.0° |
| N1 | C6 | C5 | C4 | 179.6° | 179.9° |
| N1 | C6 | C1 | C2 | 179.9° | 180.0° |
| N1 | C6 | C5 | H3 | 0.4° | 0.1° |
| N1 | C6 | C1 | H4 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | N1 | H1 | 160.4° | 138.4° |
| C6 | C5 | C4 | H2 | 179.9° | 179.8° |
| C5 | C6 | C1 | H4 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | F1 | 179.9° | 179.7° |
| C6 | C1 | C2 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | N1 | H1 | 18.6° | 41.5° |
| C1 | C6 | C5 | H3 | 179.3° | 179.9° |
| C6 | C1 | C2 | H5 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | F1 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 179.9° | 179.9° |
| C4 | C3 | C2 | H5 | 179.9° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | F1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C1 | H4 | 179.4° | 179.9° |
| F1 | C3 | C4 | H2 | 0.1° | 0.0° |
| F1 | C3 | C2 | H5 | 0.2° | 0.4° |
| H2 | C4 | C5 | H3 | 0.1° | 0.4° |
| H4 | C1 | C2 | H5 | 0.7° | 0.0° |
